Changeset 77b350 for src/Fragmentation/Homology/HomologyGraph.hpp

Timestamp:

Dec 3, 2012, 9:50:02 AM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

54a561

Parents:

7b6b21f

git-author:

Frederik Heber <heber@…> (09/25/12 17:31:00)

git-committer:

Frederik Heber <heber@…> (12/03/12 09:50:02)

Message:

HomologyGraph may now be created from a given KeySet referring to World's atoms.

• HomologyContainer now contains HomologyGraph as keys in a multimap and it stores a (rudimentary) fragment and an energy value.

File:

• src/Fragmentation/Homology/HomologyGraph.hpp (modified) (3 diffs)

src/Fragmentation/Homology/HomologyGraph.hpp

@@ -19 +19 @@
 #include "Fragmentation/Homology/FragmentEdge.hpp"
 #include "Fragmentation/Homology/FragmentNode.hpp"
+
+class KeySet;
 
 /** This class contains the representation of a molecular fragment as a graph.
@@ -58 +60 @@
   {}
 
+  /** Constructor for class HomologyGraph from a keyset (i.e. from atoms in the World).
+   *
+   * @param keyset global ids of atoms to pick
+   */
+  HomologyGraph(const KeySet &keyset);
+
   /** Destructor for class HomologyGraph.
    *
@@ -86 +94 @@
 };
 
+// define some helpers outside to allow for light-weight unit testing
+namespace detail {
+  const HomologyGraph::nodes_t getNodesFromKeySet(const KeySet &keyset);
+  const HomologyGraph::edges_t getEdgesFromKeySet(const KeySet &keyset);
+};
+
 
 #endif /* HOMOLOGYGRAPH_HPP_ */